Running broken-symmetry with namd-orca

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue May 21 2019 - 10:59:29 CDT

Hi
On last 24 February Marcelo Melo informed about the existence of a "keyword
called "qmPrepProc", which receives an executable path (like a python
script) that is ran *before* the first step, and never again. This script
receives as an argument the path to the standard input file that NAMD
creates for ORCA (or any other code). This way, the very first orca input
file can be modified, and all following steps will be ran using the
standard NAMD-generated input file (and, as usual, will use the temporary
files generated in previous iterations)."

I wonder whether a script exists suitable to run broken-symmetry with
namd-orca though qmPrepProc (and documentation about this keyword). I went
into troubles along various trials, although BS runs well with standalone
orca for my systems.

thanks
francesco pietrra

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